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@OpenFreeEnergy

Open Free Energy

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  1. openfe openfe Public

    The Open Free Energy toolkit

    Python 148 21

  2. gufe gufe Public

    grand unified free energy by OpenFE

    Python 34 9

  3. ExampleNotebooks ExampleNotebooks Public

    Notebooks demonstrating how to do simple tasks related to free energy calculations.

    Jupyter Notebook 40 5

  4. Lomap Lomap Public

    Alchemical mutation scoring map

    Python 33 11

  5. kartograf kartograf Public

    This package contains tools for setting up hybrid-topology FE calculations

    Python 26 3

  6. cinnabar cinnabar Public

    Package for consistent reporting of relative free energy results

    Python 37 13

Repositories

Showing 10 of 40 repositories
  • alchemiscale-fah Public

    protocols and compute service for using alchemiscale with Folding@Home

    OpenFreeEnergy/alchemiscale-fah’s past year of commit activity
    Python 2 MIT 0 9 3 Updated Dec 24, 2024
  • kartograf Public

    This package contains tools for setting up hybrid-topology FE calculations

    OpenFreeEnergy/kartograf’s past year of commit activity
    Python 26 MIT 3 14 2 Updated Dec 20, 2024
  • openfe Public

    The Open Free Energy toolkit

    OpenFreeEnergy/openfe’s past year of commit activity
    Python 148 MIT 21 188 18 Updated Dec 20, 2024
  • gufe Public

    grand unified free energy by OpenFE

    OpenFreeEnergy/gufe’s past year of commit activity
    Python 34 MIT 9 86 14 Updated Dec 18, 2024
  • IndustryBenchmarks2024 Public

    Repository for the 2024 OpenFE industry benchmark efforts

    OpenFreeEnergy/IndustryBenchmarks2024’s past year of commit activity
    Python 13 MIT 19 2 0 Updated Dec 17, 2024
  • .github Public

    Default OpenFE community files

    OpenFreeEnergy/.github’s past year of commit activity
    0 MIT 0 0 0 Updated Dec 16, 2024
  • openfreeenergy.github.io Public
    OpenFreeEnergy/openfreeenergy.github.io’s past year of commit activity
    HTML 1 2 14 2 Updated Dec 13, 2024
  • alchemiscale Public

    a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home

    OpenFreeEnergy/alchemiscale’s past year of commit activity
    Python 24 8 69 (3 issues need help) 12 Updated Dec 10, 2024
  • alchemiscale.org-deployment Public

    deployment versioning and artifact generation for alchemiscale.org alchemiscale instances

    OpenFreeEnergy/alchemiscale.org-deployment’s past year of commit activity
    Dockerfile 0 MIT 0 2 0 Updated Dec 5, 2024
  • konnektor Public

    Algorithms for various Network Layouts and Tooling for planning FE Calculations

    OpenFreeEnergy/konnektor’s past year of commit activity
    Jupyter Notebook 16 MIT 4 20 3 Updated Dec 4, 2024
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